N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine

C18H27FN2 — CID 134424322

IUPACN-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine
SMILESCCCC1=C(N(C)C2=CCC=C(F)C=C2)CCCCN1C
InChIInChI=1S/C18H27FN2/c1-4-8-17-18(11-5-6-14-20(17)2)21(3)16-10-7-9-15(19)12-13-16/h9-10,12-13H,4-8,11,14H2,1-3H3
InChIKeyMKFPHPDAPINYSC-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.74
Rot. Bonds4

About N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine

N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine (PubChem CID 134424322) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine.

Molecular Properties

Compound NameN-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine
PubChem CID134424322
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC NameN-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine
SMILESCCCC1=C(N(C)C2=CCC=C(F)C=C2)CCCCN1C
InChIInChI=1S/C18H27FN2/c1-4-8-17-18(11-5-6-14-20(17)2)21(3)16-10-7-9-15(19)12-13-16/h9-10,12-13H,4-8,11,14H2,1-3H3
InChIKeyMKFPHPDAPINYSC-UHFFFAOYSA-N
XLogP4.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine?
The IUPAC name of N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine (CID 134424322) is N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine.
What is the SMILES notation for N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine?
The canonical SMILES for N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine is CCCC1=C(N(C)C2=CCC=C(F)C=C2)CCCCN1C.
What is the InChIKey of N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine?
The InChIKey is MKFPHPDAPINYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2/c1-4-8-17-18(11-5-6-14-20(17)2)21(3)16-10-7-9-15(19)12-13-16/h9-10,12-13H,4-8,11,14H2,1-3H3.
What are the key properties of N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine?
N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine has a molecular weight of 290.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,1-dimethyl-7-propyl-2,3,4,5-tetrahydroazepin-6-amine is sourced from PubChem (CID 134424322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).